(1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C43H50N4O6S — CID 58176578

About (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58176578) has the molecular formula C43H50N4O6S and a molecular weight of 750.96 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 58176578
• Molecular Formula: C43H50N4O6S
• Molecular Weight: 750.96 g/mol
• Exact Mass: 750.35
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](Nc5ccc(C)cc5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C43H50N4O6S/c1-25(2)34-24-54-40(46-34)33-20-38(31-17-18-37(52-5)27(4)39(31)45-33)53-30-19-35-36(48)22-43(42(50)51)21-28(43)11-9-7-6-8-10-12-32(41(49)47(35)23-30)44-29-15-13-26(3)14-16-29/h9,11,13-18,20,24-25,28,30,32,35,44H,6-8,10,12,19,21-23H2,1-5H3,(H,50,51)/b11-9-/t28-,30+,32-,35-,43+/m0/s1
• InChIKey: MEOBDHKPIHQOGW-CNFBGDMTSA-N
• XLogP: 8.51
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.96
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58176578) is (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](Nc5ccc(C)cc5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is MEOBDHKPIHQOGW-CNFBGDMTSA-N. The full InChI is InChI=1S/C43H50N4O6S/c1-25(2)34-24-54-40(46-34)33-20-38(31-17-18-37(52-5)27(4)39(31)45-33)53-30-19-35-36(48)22-43(42(50)51)21-28(43)11-9-7-6-8-10-12-32(41(49)47(35)23-30)44-29-15-13-26(3)14-16-29/h9,11,13-18,20,24-25,28,30,32,35,44H,6-8,10,12,19,21-23H2,1-5H3,(H,50,51)/b11-9-/t28-,30+,32-,35-,43+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 750.96 g/mol, XLogP of 8.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-(4-methylanilino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58176578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).